1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone

C32H41N5O4 — CID 68990979

IUPAC1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2cccc(C(C)=O)c2)c1-c1ccccc1
InChIInChI=1S/C32H41N5O4/c1-23(38)25-11-8-12-26(19-25)34-16-14-27-20-33-17-18-36(27)31(39)29-30(24-9-4-3-5-10-24)37(22-35-29)28-13-6-7-15-32(28,40)21-41-2/h3-5,8-12,19,22,27-28,33-34,40H,6-7,13-18,20-21H2,1-2H3/t27-,28-,32-/m1/s1
InChIKeyDBCVGAJPVPXIKN-DMBDEWFESA-N
MW559.71 g/mol
LogP4.16
Rot. Bonds10

About 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone

1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone (PubChem CID 68990979) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone
PubChem CID68990979
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Name1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2cccc(C(C)=O)c2)c1-c1ccccc1
InChIInChI=1S/C32H41N5O4/c1-23(38)25-11-8-12-26(19-25)34-16-14-27-20-33-17-18-36(27)31(39)29-30(24-9-4-3-5-10-24)37(22-35-29)28-13-6-7-15-32(28,40)21-41-2/h3-5,8-12,19,22,27-28,33-34,40H,6-7,13-18,20-21H2,1-2H3/t27-,28-,32-/m1/s1
InChIKeyDBCVGAJPVPXIKN-DMBDEWFESA-N
XLogP4.16
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone (CID 68990979) is 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2cccc(C(C)=O)c2)c1-c1ccccc1.
What is the InChIKey of 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone?
The InChIKey is DBCVGAJPVPXIKN-DMBDEWFESA-N. The full InChI is InChI=1S/C32H41N5O4/c1-23(38)25-11-8-12-26(19-25)34-16-14-27-20-33-17-18-36(27)31(39)29-30(24-9-4-3-5-10-24)37(22-35-29)28-13-6-7-15-32(28,40)21-41-2/h3-5,8-12,19,22,27-28,33-34,40H,6-7,13-18,20-21H2,1-2H3/t27-,28-,32-/m1/s1.
What are the key properties of 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone?
1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone has a molecular weight of 559.71 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone is sourced from PubChem (CID 68990979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).